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The nature of the N H…︁OC hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex
Author(s) -
Mitchell John B. O.,
Price Sarah L.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540111014
Subject(s) - intermolecular force , isotropy , formamide , chemistry , anisotropy , hydrogen bond , perturbation theory (quantum mechanics) , hydrogen atom , interaction energy , formaldehyde , computational chemistry , perturbation (astronomy) , chemical physics , crystallography , molecular physics , molecule , physics , quantum mechanics , organic chemistry , group (periodic table)
We have used Hayes‐Stone Intermolecular Perturbation Theory (IMPT) to study the variation with distance and orientation of the various components of the interaction energy of the N H…O = C hydrogen bonded trans‐ formamide/formaldehyde complex, a model system for hydrogen bonding in proteins. The directionality of the total interaction energy is similar to that of the electrostatic component alone. We have analysed our data in terms of two model atom‐atom intermolecular potentials, using an isotropic functional form and an anisotropic one. The anisotropic form gives an excellent representation of the IMPT potential energy surface, considerably better than the isotropic model, and is comprised entirely of theoretically justified, physically meaningful terms.